相关论文: Yukawa potential for realistic prediction of Hubba…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of…
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an ad hoc value. In practice, one usually relies on empirical…
The correlated motion of electrons in multi-orbital metallic ferromagnets is investigated in terms of a realistic Hubbard model with {\cal N}-fold orbital degeneracy and arbitrary intra- and inter-orbital Coulomb interactions U and J using…
The Mott-Hubbard metal-insulator transition is investigated in a two-band Hubbard model within dynamical mean-field theory. To this end, we use a suitable extension of Wilson's numerical renormalization group for the solution of the…
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $U$. While defining the correlated space is straightforward…
To date, the Hubbard model and its strong coupling limit, the t-J model, serve as the canonical model for strongly correlated electron systems in solids. Approximating the Coulomb interaction by only the on-site term (Hubbard U-term),…
In this paper, we present a formalism for computing the Yukawa couplings in heterotic standard models. This is accomplished by calculating the relevant triple products of cohomology groups, leading to terms proportional to Q*H*u, Q*Hbar*d,…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero-temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using…
The atomistic Hubbard interaction U, representing the on-site Coulomb repulsion, serves as a pivotal parameter in theoretical models describing of correlated systems, yet its precise experimental determination especially in moir\'e systems…
We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we find significant longer-range…
A wide variety of experimental platforms, ranging from semiconductor quantum-dot arrays to moir\'e materials, have recently emerged as powerful quantum simulators for studying the Hubbard model and its variants. Motivated by these…
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in…
We prove that the t-J-U model can be deduced from the Hubbard model at a large but finite U by a canonical transformation. We argue that the system may have a metal-insulator transition at a critical on-site Coulomb interaction whose value,…
We calculate the strength of the effective onsite Coulomb interaction (Hubbard $U$) in two-dimensional (2D) transition-metal (TM) dihalides MX$_2$ and trihalides MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I) from first principles using…
The Hubbard model is a "highly oversimplified model" for electrons in a solid which interact with each other through extremely short ranged repulsive (Coulomb) interaction. The Hamiltonian of the Hubbard model consists of two pieces; H_hop…
In the paper a possibility of metallic ferromagnetic state realization in a generalized Hubbard model with more complete accounting of electron-electron interactions, in particular, the correlated hopping and exchange interaction integrals…